2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 76993
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: O1B(c2cc(c(cc2)N)Cl)OC(C1(C)C)(C)C
• Canonical SMILES: Nc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7H,15H2,1-4H3
• InChIKey: BEXOYZKPTUJSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-(4-Amino-3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 4-Amino-3-chlorobenzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 721960-43-6
• MDL Number: MFCD09998359
• PubChem SID: 162041892
• PubChem CID: 44118796

CALCULATED PROPERTIES

• Acid pKa: 18.854328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6351273
• LogD (pH = 7.4): 3.635199
• Log P: 3.6352
• Molar Refractivity: 65.2183 cm^3
• Polarizability: 27.00781 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon